(2S)-4-carbamoyl-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]butanoic acid

• ChemBase ID: 215877
• Molecular Formular: C20H27N5O6
• Molecular Mass: 433.45828
• Monoisotopic Mass: 433.19613361
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H27N5O6/c1-3-11(2)17(18(28)23-13(19(29)30)8-9-15(21)26)24-20(31)25-10-16(27)22-12-6-4-5-7-14(12)25/h4-7,11,13,17H,3,8-10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,31)(H,29,30)/t11?,13-,17-/m0/s1
• InChIKey: RLBFZVSKROAFPO-ORDNVLEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]butanoic acid

Database IDs

• PubChem SID: 164271787
• PubChem CID: 16406401

CALCULATED PROPERTIES

• Acid pKa: 3.661249
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.2498555
• LogD (pH = 7.4): -3.7342896
• Log P: -0.4136087
• Molar Refractivity: 109.9993 cm^3
• Polarizability: 42.00652 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds